28751
  -OEChem-10111919053D

 32 34  0     0  0  0  0  0  0999 V2000
    1.6361   -0.0023   -2.7374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.4069    2.7205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.5947    0.2017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841    2.3890    0.0151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4806   -0.1752    0.1744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2281   -0.4461   -0.2046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.1702   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.2399   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.1359    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.2732   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -0.1152   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.2602    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.2950    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.1499   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    1.0641    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -1.3475   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    0.9159   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.4951   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    1.0523    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -1.3593    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    0.8828   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -1.5281   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.1594    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -0.3393   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.3028    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.1065   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.2934   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.8690    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -2.4312   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    1.9867    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -2.3108   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -2.4893   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 23  2  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
3
10
7
8
6
4
12
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 -0.15
23 0.18
24 0.18
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
5 -0.18
6 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 17 18 21 22 24 rings
6 7 8 11 12 13 14 rings
6 9 15 16 19 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000704F00000001

> <PUBCHEM_MMFF94_ENERGY>
73.1239

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 16845294925350534927
10595046 47 18410853308544822815
10906281 52 17096387093372769870
11315181 36 18113339730356059471
11646440 116 17022908938780474493
11719270 70 17131834235634420310
11796584 16 18272089409128547503
12107183 9 17690560788577849531
12166972 35 17847061103695160360
12236239 1 17967249798201586239
12553582 1 15430031084728311166
12788726 201 16558472980803132507
13140716 1 15792310317504293400
13533116 47 17458615671858215394
13583140 156 18341056327435424098
13862211 1 15936405645762200962
13911987 19 16558750152359495629
14251764 18 18113899355978445904
14341114 176 18412546513428188796
14849402 71 18042132105962372948
14933364 13 18411138030427274825
15131766 46 17983004851010076852
15183329 4 18410291393509643617
15537594 2 13840262611179742872
15788980 27 18410577301156490407
1601671 61 15502372327043958730
17844677 252 18412268350208931985
1813 80 14117527575047312617
18222031 100 16298381379179941806
19489759 90 18411138039428458259
200 152 18272932730520388770
21033648 29 17968940915498939848
21285901 2 16805881780603626830
21315763 129 18341894112768330269
21641784 216 16773534221033036081
21792961 116 17489872605296964291
23402539 116 18412259536788172245
23536379 177 18411135818487397611
23557571 272 18272937120230367465
23559900 14 18411412946946538498
23569914 152 13393045911542508457
23569914 2 17619290655478484377
23569943 247 17170384113852545690
249057 3 18412543240557555959
3004659 81 18272931622461108874
34797466 226 17988370354844030741
404807 14 17332251896411835370
4072396 5 16486971774235054366
4073 2 18041564744960993762
4214541 1 18411698781679077045
4325135 7 18060416932849688821
4340502 62 18202002131516728582
469060 322 15554184643407905587
5283173 99 18341612577662090753
5385378 56 16009305393019538265
59755656 215 17313376812668260399
59755656 520 17167860872432332475
7495541 125 17703505614239901051
8272917 22 18343022156111643734
9971528 1 17603867814638106638

> <PUBCHEM_SHAPE_MULTIPOLES>
505.13
16.95
1.71
1.54
1.15
1.01
0.03
0.54
0.09
0.65
-0.08
-0.12
-0.19
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.86

> <PUBCHEM_SHAPE_VOLUME>
273.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$